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Compound Detail

CHEMBL1578997

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O=C(O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1578997
Phase Preclinical
Structure Type MOL
InChI Key NSYKJANZYWVKGS-UHFFFAOYSA-N
19
Targets
25
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

327.7
MW (Da)
3.33
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10ClNO4
MW 327.72
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.37

Activity Summary

IC50 18 meas. best 5.62
EC50 7 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 5.91 5.91 1220.0 1
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 5.62 5.58 2400.0 3
Unchecked
CHEMBL612545
 EC50 5.56 5.2667 2737.0 3
U-937
CHEMBL612794
 IC50 5.41 5.41 3900.0 1
SW982
CHEMBL2366238
 IC50 5.34 5.34 4600.0 1
M-phase inducer phosphatase 2
CHEMBL4804
 IC50 5.31 5.19 4900.0 3
M-phase inducer phosphatase 3
CHEMBL2378
 IC50 5.27 5.27 5410.0 1
Jurkat
CHEMBL397
 IC50 5.26 5.26 5500.0 1
Hexokinase HKDC1
CHEMBL1741200
 EC50 5.25 5.25 5620.0 1
THP-1
CHEMBL614245
 IC50 5.25 5.25 5600.0 1
MONO-MAC-6
CHEMBL2366062
 IC50 5.22 5.22 6000.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 5.21 5.21 6244.0 1
HL-60
CHEMBL383
 IC50 5.05 5.05 8900.0 1
LS174T
CHEMBL614097
 IC50 5.0 5.0 9900.0 1
Calpain-2 catalytic subunit
CHEMBL4143
 IC50 4.97 4.97 10779.1 1
Hexokinase-1
CHEMBL2688
 EC50 4.97 4.97 10600.0 1
PBMC
CHEMBL613107
 IC50 4.88 4.88 13100.0 1
MCF7
CHEMBL387
 IC50 4.84 4.84 14500.0 1
A549
CHEMBL392
 IC50 4.75 4.75 17600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 1220.0 nM 5.91 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
M-phase inducer phosphatase 1 IC50 = 2400.0 nM 5.62 Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measur... 31563013
M-phase inducer phosphatase 1 IC50 = 2400.0 nM 5.62 Inhibition of CDC25A (unknown origin) 32603979
Unchecked EC50 = 2737.0 nM 5.56 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
M-phase inducer phosphatase 1 IC50 = 3190.0 nM 5.5 Inhibition of human CDC25A 32603979
U-937 IC50 = 3900.0 nM 5.41 Cytotoxicity against human U937 cells assessed as reduction in cell viability in... 31563013
SW982 IC50 = 4600.0 nM 5.34 Cytotoxicity against human SW982 cells assessed as reduction in cell viability i... 31563013
M-phase inducer phosphatase 2 IC50 = 4900.0 nM 5.31 Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measur... 31563013
M-phase inducer phosphatase 2 IC50 = 4900.0 nM 5.31 Inhibition of CDC25B (unknown origin) 32603979
Unchecked EC50 = 4969.0 nM 5.3 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
M-phase inducer phosphatase 3 IC50 = 5410.0 nM 5.27 Inhibition of human CDC25C 32603979
Jurkat IC50 = 5500.0 nM 5.26 Cytotoxicity against human Jurkat cells assessed as reduction in cell viability ... 31563013
Hexokinase HKDC1 EC50 = 5620.0 nM 5.25 PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... -
THP-1 IC50 = 5600.0 nM 5.25 Cytotoxicity against human THP1 cells assessed as reduction in cell viability in... 31563013
MONO-MAC-6 IC50 = 6000.0 nM 5.22 Cytotoxicity against human MONO-MAC-6 cells assessed as reduction in cell viabil... 31563013
Heat shock factor protein 1 EC50 = 6244.0 nM 5.21 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
HL-60 IC50 = 8900.0 nM 5.05 Cytotoxicity against human HL60 cells assessed as reduction in cell viability in... 31563013
LS174T IC50 = 9900.0 nM 5.0 Cytotoxicity against human LS174T cells assessed as reduction in cell viability ... 31563013
Hexokinase-1 EC50 = 10600.0 nM 4.97 PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... -
Calpain-2 catalytic subunit IC50 = 10779.15 nM 4.97 PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a... -

Literature References

PubMed DOI Target Context # Activities
32603979 10.1016/j.ejmech.2020.112374 M-phase inducer phosphatase 2 2
32603979 10.1016/j.ejmech.2020.112374 M-phase inducer phosphatase 1 2
31563013 10.1016/j.ejmech.2019.111719 MCF7 1
32603979 10.1016/j.ejmech.2020.112374 M-phase inducer phosphatase 3 1
31563013 10.1016/j.ejmech.2019.111719 Neutrophil elastase 1
31563013 10.1016/j.ejmech.2019.111719 Dual specificity mitogen-activated protein kinase kinase 7 1
31563013 10.1016/j.ejmech.2019.111719 PBMC 1
31563013 10.1016/j.ejmech.2019.111719 A549 1
31563013 10.1016/j.ejmech.2019.111719 LS174T 1
31563013 10.1016/j.ejmech.2019.111719 M-phase inducer phosphatase 1 1
31563013 10.1016/j.ejmech.2019.111719 U-937 1
31563013 10.1016/j.ejmech.2019.111719 Jurkat 1
31563013 10.1016/j.ejmech.2019.111719 SW982 1
31563013 10.1016/j.ejmech.2019.111719 HL-60 1
31563013 10.1016/j.ejmech.2019.111719 MONO-MAC-6 1
31563013 10.1016/j.ejmech.2019.111719 THP-1 1
31563013 10.1016/j.ejmech.2019.111719 M-phase inducer phosphatase 2 1

Data from ChEMBL 36 via Core Engine